4 papers · 1 filter
Towards "on-demand" van der Waals epitaxy with adaptive ensemble sampling atomistic workflows
Soumendu Bagchi, Ankita Biswas, Prasanna V. Balachandran +2
Traditional approaches to achieve targeted epitaxial growth involves exploring a vast parameter space of thermodynamical and kinetic drivers (e.g., temperature, pressure, chemical…
Electronic Structure Guided Inverse Design Using Generative Models
Shuyi Jia, Panchapakesan Ganesh, Victor Fung
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or gener…
A Panoramic View of MXenes via a New Design Strategy
Noah Oyeniran, Oyshee Chowdhury, Chongze Hu +11
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from…
AI for Manufacturing and Healthcare: a chemistry and engineering perspective
Jihua Chen, Yue Yuan, Amir Koushyar Ziabari +12
Artificial Intelligence (AI) approaches are increasingly being applied to more and more domains of Science, Engineering, Chemistry, and Industries to not only improve efficiencies…